Analyte Name

Daclatasvir RRRR Isomer-d6

Molecular Formula

C40 D6 H44 N8 O6

Molecular Weight

744.912

Accurate Mass

744.423

SMILES

[2H]C([2H])([2H])OC(=O)N[C@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@H](NC(=O)OC([2H])([2H])[2H])C(C)C

InChI

InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33+,34+/m0/s1/i5D3,6D3

IUPAC

trideuteriomethyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(trideuteriomethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

Unlabelled CAS Number

1417333-58-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat